6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one

C17H24N2O3S — CID 5044544

IUPAC6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCC(C)C)c(=O)c2cc1OCC
InChIInChI=1S/C17H24N2O3S/c1-5-21-14-9-12-13(10-15(14)22-6-2)18-17(23)19(16(12)20)8-7-11(3)4/h9-11H,5-8H2,1-4H3,(H,18,23)
InChIKeyRIFNMZMPDSNVRR-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.90
Rot. Bonds7

About 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one

6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5044544) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5044544
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(CCC(C)C)c(=O)c2cc1OCC
InChIInChI=1S/C17H24N2O3S/c1-5-21-14-9-12-13(10-15(14)22-6-2)18-17(23)19(16(12)20)8-7-11(3)4/h9-11H,5-8H2,1-4H3,(H,18,23)
InChIKeyRIFNMZMPDSNVRR-UHFFFAOYSA-N
XLogP3.90
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3243613
4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
CID 4154798
3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3261614
6,7-diethoxy-3-[2-(2-methylpiperidin-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4100913
6,7-diethoxy-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 92694708
ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
CID 46370258
3-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-phenylethyl)propanamide
CID 3496295
3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3250404
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 4156591
5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-3-ylmethyl)pentanamide
CID 4159852
2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid
CID 4163357
6,7-diethoxy-2-propan-2-yl-1H-quinolin-4-one
CID 43667984

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 5044544) is 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cc2[nH]c(=S)n(CCC(C)C)c(=O)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RIFNMZMPDSNVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-5-21-14-9-12-13(10-15(14)22-6-2)18-17(23)19(16(12)20)8-7-11(3)4/h9-11H,5-8H2,1-4H3,(H,18,23).
What are the key properties of 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one?
6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 336.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5044544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).